Vacancies and Monovalent Cation Impurities in the Alkali Halides

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Abstract
A consistent treatment of point defects in ionic crystals, using the Mott-Littleton description of the long-range lattice polarization and the short-range interionic potential proposed by Tosi and Fumi, is developed and applied to an investigation of several defect configurations in a few alkali halide crystals. These are: (a) an isolated vacancy at either lattice site, (b) a substitutional alkali impurity, and (c) the saddle-point configuration for motion of both a (positive or negative) host ion and a substitutional alkali impurity into a vacancy. The results of the calculations are discussed and compared with the available experimental evidence on ionic conductivity, host-ion and impurity diffusion, and impurity solubility.